3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one

C16H13ClFN3O — CID 166392137

IUPAC3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(F)ccc2cc1CNCc1ccncc1Cl
InChIInChI=1S/C16H13ClFN3O/c17-14-9-19-4-3-11(14)7-20-8-12-5-10-1-2-13(18)6-15(10)21-16(12)22/h1-6,9,20H,7-8H2,(H,21,22)
InChIKeyCIILHYZUSAJKOJ-UHFFFAOYSA-N
MW317.75 g/mol
LogP3.01
Rot. Bonds4

About 3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one

3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one (PubChem CID 166392137) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is 3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one
PubChem CID166392137
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(F)ccc2cc1CNCc1ccncc1Cl
InChIInChI=1S/C16H13ClFN3O/c17-14-9-19-4-3-11(14)7-20-8-12-5-10-1-2-13(18)6-15(10)21-16(12)22/h1-6,9,20H,7-8H2,(H,21,22)
InChIKeyCIILHYZUSAJKOJ-UHFFFAOYSA-N
XLogP3.01
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one?
The IUPAC name of 3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one (CID 166392137) is 3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one?
The canonical SMILES for 3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one is O=c1[nH]c2cc(F)ccc2cc1CNCc1ccncc1Cl.
What is the InChIKey of 3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one?
The InChIKey is CIILHYZUSAJKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c17-14-9-19-4-3-11(14)7-20-8-12-5-10-1-2-13(18)6-15(10)21-16(12)22/h1-6,9,20H,7-8H2,(H,21,22).
What are the key properties of 3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one?
3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one has a molecular weight of 317.75 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 166392137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).